(3'R,4S,6'R,8'E,11'S,12'R)-7-chloro-7'-[(1S)-1-hydroxypropyl]-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one

C35H45ClN2O5S — CID 142537817

About (3'R,4S,6'R,8'E,11'S,12'R)-7-chloro-7'-[(1S)-1-hydroxypropyl]-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one

(3'R,4S,6'R,8'E,11'S,12'R)-7-chloro-7'-[(1S)-1-hydroxypropyl]-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one (PubChem CID 142537817) has the molecular formula C35H45ClN2O5S and a molecular weight of 641.27 g/mol. Its IUPAC name is (3'R,4S,6'R,8'E,11'S,12'R)-7-chloro-7'-[(1S)-1-hydroxypropyl]-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one.

Molecular Properties

• Compound Name: (3'R,4S,6'R,8'E,11'S,12'R)-7-chloro-7'-[(1S)-1-hydroxypropyl]-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one
• PubChem CID: 142537817
• Molecular Formula: C35H45ClN2O5S
• Molecular Weight: 641.27 g/mol
• Exact Mass: 640.27
• IUPAC Name: (3'R,4S,6'R,8'E,11'S,12'R)-7-chloro-7'-[(1S)-1-hydroxypropyl]-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one
• SMILES: CC[C@H](O)C1/C=C/C[C@H](C)[C@@H](C)S(=O)(=O)NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@@H]12)C[C@@]1(CCCc2cc(Cl)ccc21)CO3
• InChI: InChI=1S/C35H45ClN2O5S/c1-4-32(39)29-9-5-7-22(2)23(3)44(41,42)37-34(40)25-11-15-33-31(18-25)38(19-26-10-13-28(26)29)20-35(21-43-33)16-6-8-24-17-27(36)12-14-30(24)35/h5,9,11-12,14-15,17-18,22-23,26,28-29,32,39H,4,6-8,10,13,16,19-21H2,1-3H3,(H,37,40)/b9-5+/t22-,23+,26-,28+,29?,32-,35-/m0/s1
• InChIKey: GAWNCIQRXQHVLK-OOWHUFQBSA-N
• XLogP: 6.27
• TPSA: 95.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.27
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3'R,4S,6'R,8'E,11'S,12'R)-7-chloro-7'-[(1S)-1-hydroxypropyl]-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one?

The IUPAC name of (3'R,4S,6'R,8'E,11'S,12'R)-7-chloro-7'-[(1S)-1-hydroxypropyl]-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one (CID 142537817) is (3'R,4S,6'R,8'E,11'S,12'R)-7-chloro-7'-[(1S)-1-hydroxypropyl]-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one.

What is the SMILES notation for (3'R,4S,6'R,8'E,11'S,12'R)-7-chloro-7'-[(1S)-1-hydroxypropyl]-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one?

The canonical SMILES for (3'R,4S,6'R,8'E,11'S,12'R)-7-chloro-7'-[(1S)-1-hydroxypropyl]-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one is CC[C@H](O)C1/C=C/C[C@H](C)[C@@H](C)S(=O)(=O)NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@@H]12)C[C@@]1(CCCc2cc(Cl)ccc21)CO3.

What is the InChIKey of (3'R,4S,6'R,8'E,11'S,12'R)-7-chloro-7'-[(1S)-1-hydroxypropyl]-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one?

The InChIKey is GAWNCIQRXQHVLK-OOWHUFQBSA-N. The full InChI is InChI=1S/C35H45ClN2O5S/c1-4-32(39)29-9-5-7-22(2)23(3)44(41,42)37-34(40)25-11-15-33-31(18-25)38(19-26-10-13-28(26)29)20-35(21-43-33)16-6-8-24-17-27(36)12-14-30(24)35/h5,9,11-12,14-15,17-18,22-23,26,28-29,32,39H,4,6-8,10,13,16,19-21H2,1-3H3,(H,37,40)/b9-5+/t22-,23+,26-,28+,29?,32-,35-/m0/s1.

What are the key properties of (3'R,4S,6'R,8'E,11'S,12'R)-7-chloro-7'-[(1S)-1-hydroxypropyl]-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one?

(3'R,4S,6'R,8'E,11'S,12'R)-7-chloro-7'-[(1S)-1-hydroxypropyl]-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one has a molecular weight of 641.27 g/mol, XLogP of 6.27, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3'R,4S,6'R,8'E,11'S,12'R)-7-chloro-7'-[(1S)-1-hydroxypropyl]-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one is sourced from PubChem (CID 142537817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).